GENERAL INFO

Title: 000132525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 Cl 2 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2251.14678464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 1.4457 -4.0174 4.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8531 -184.5026 -204.9966 9.1370 9.4481 1.0612

JOB |

Energies

Energy Value Units
SCF Done: -2251.14679267 Eh
Zero-point correction 0.260677 Eh
Thermal correction to Energy 0.285555 Eh
Thermal correction to Enthalpy 0.286499 Eh
Thermal correction to Gibbs Free Energy 0.204776 Eh
Sum of electronic and zero-point Energies -2250.886116 Eh
Sum of electronic and thermal Energies -2250.861238 Eh
Sum of electronic and thermal Enthalpies -2250.860293 Eh
Sum of electronic and thermal Free Energies -2250.942017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4211 -1.8147 -3.9997 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7622 -156.3150 -205.6672 -8.9016 -0.5713 8.2133

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